N-cycloheptyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 791746
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1[nH]nc(n1)CCc1ccccc1)NC1CCCCCC1
• InChI: InChI=1S/C18H24N4O/c23-18(19-15-10-6-1-2-7-11-15)17-20-16(21-22-17)13-12-14-8-4-3-5-9-14/h3-5,8-9,15H,1-2,6-7,10-13H2,(H,19,23)(H,20,21,22)
• InChIKey: SGVIDHMSIAHLTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-cycloheptyl-5-(2-phenylethyl)-2H-1,2,4-triazole-3-carboxamide
• 别名: N-cycloheptyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.096612
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8897653
• LogD (pH = 7.4): 3.445508
• Log P: 3.9003143
• 摩尔折射率: 91.9343 cm^3
• 极化性: 34.382427 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.78
• LOG S: -4.71
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5